oxpoconazole_CONF64_octanol

Title:	oxpoconazole_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211982
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF64_octanol
Cl	-3.566703	2.837746	-3.367909
O	1.791596	1.262990	0.431264
O	2.231723	-2.860013	-1.108361
N	1.627389	-0.895649	-0.149706
N	1.713353	-2.886253	1.100990
N	2.257352	-4.165452	2.805774
C	1.438200	0.031508	1.008731
C	1.680224	-0.125872	-1.417657
C	1.312179	1.262309	-0.889584
C	-0.033461	0.043324	1.447879
C	2.390850	-0.191488	2.168744
C	3.092240	-0.094949	-1.999410
C	0.657520	-0.599277	-2.439440
C	-0.427605	1.246049	2.301334
C	1.879781	-2.207492	-0.148668
C	-1.940759	1.496870	2.275464
C	-2.417650	1.848774	0.893543
C	0.534690	-3.234684	1.714924
C	2.714677	-3.497120	1.787262
C	-2.103386	3.086028	0.333457
C	-3.109781	0.932672	0.106785
C	0.898286	-4.017069	2.767772
C	-2.455675	3.400613	-0.969505
C	-3.468642	1.226162	-1.201912
C	-3.132910	2.460398	-1.731170
H	1.802306	2.061948	-1.443773
H	0.229634	1.440420	-0.929795
H	-0.245504	-0.868630	2.005065
H	-0.663109	-0.002073	0.556095
H	2.085839	-1.012962	2.812331
H	2.401602	0.706431	2.787569
H	3.410360	-0.365651	1.824155
H	3.432678	-1.080626	-2.306727
H	3.806926	0.306623	-1.279509
H	3.108854	0.548791	-2.879996
H	0.919152	-1.560370	-2.876012
H	-0.336430	-0.680128	-1.997389
H	0.597619	0.126094	-3.252064
H	-0.111021	1.095696	3.336224
H	0.078424	2.148414	1.952144
H	-2.173244	2.309501	2.967700
H	-2.472117	0.614101	2.639316
H	-0.429025	-2.942342	1.334719
H	3.750718	-3.392228	1.503443
H	-1.568680	3.823412	0.920974
H	-3.371682	-0.036593	0.514470
H	0.251150	-4.488787	3.490708
H	-2.201950	4.366971	-1.384633
H	-4.000252	0.495804	-1.797213

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.734786
O2	C7	1.405313
O2	C9	1.405162
O3	C15	1.212707
N4	C7	1.495790
N4	C8	1.484267
N4	C15	1.335902
N5	C15	1.431803
N5	C18	1.373887
N5	C19	1.358962
N6	C22	1.367670
N6	C19	1.301223
C7	C10	1.535831
C7	C11	1.517531
C8	C9	1.530152
C8	C12	1.527476
C8	C13	1.521209
C9	H27	1.097836
C9	H26	1.089391
C10	C14	1.526526
C10	H29	1.092610
C10	H28	1.089531
C11	H31	1.090559
C11	H32	1.090172
C11	H30	1.087224
C12	H34	1.091006
C12	H35	1.090921
C12	H33	1.087153
C13	H38	1.090921
C13	H37	1.090817
C13	H36	1.087541
C14	C16	1.534019
C14	H39	1.092625
C14	H40	1.091907
C16	C17	1.503651
C16	H42	1.092708
C16	H41	1.092524
C17	C20	1.394007
C17	C21	1.391861
C18	C22	1.361182
C18	H43	1.076460
C19	H44	1.079322
C20	C23	1.385923
C20	H45	1.083892
C21	C24	1.388382
C21	H46	1.083639
C22	H47	1.078860
C23	C25	1.386645
C23	H48	1.081922
C24	C25	1.384257
C24	H49	1.081857

Solvation input


CPCM Dielectric	-0.03072621Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52046910	Eh
Nuclear Repulsion	2468.33519464	Eh
Electronic Energy	-3981.85566373	Eh
One Electron Energy	-6972.94824631	Eh
Two Electron Energy	2991.09258258	Eh
Potential Energy	-3021.68248704	Eh
Kinetic Energy	1508.16201794	Eh
Virial Ratio	2.00355297
Dispersion correction	-0.030950563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97278	-13.93921	-0.96643
y	-0.73298	2.83222	2.09924
z	12.32034	-11.92954	0.39080
μ [Debye]			5.95754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5204691	Eh
Final Single Point Energy	-1513.55141966
CPCM Dielectric	-0.03072621	Eh
Nuclear Repulsion	2468.33519464	Eh
Dispersion correction	-0.030950563	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License